Crystallography Open Database

Information card for entry 7709347

Preview

Coordinates	7709347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H55 B Co N4 O3
Calculated formula	C59 H55 B Co N4 O3
SMILES	[Co]1234(OC(=O)C([OH]1)(c1ccccc1)c1ccccc1)[n]1c(C)cccc1C[N]2(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Selective oxygenation of C–H and CC bonds with H2O2 by high-spin cobalt(ii)-carboxylate complexes
Authors of publication	Ghosh, Ivy; Chakraborty, Biswarup; Bera, Abhijit; Paul, Satadal; Paine, Tapan Kanti
Journal of publication	Dalton Transactions
Year of publication	2022
a	16.5064 ± 0.0006 Å
b	11.9166 ± 0.0004 Å
c	27.6323 ± 0.0008 Å
α	90°
β	119.47 ± 0.002°
γ	90°
Cell volume	4732 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272173 (current)	2022-01-21	cif/ Adding structures of 7709344, 7709345, 7709346, 7709347 via cif-deposit CGI script.	7709347.cif